[(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate

C35H48N2O5 — CID 50908831

IUPAC[(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)C3C[C@H]4OC[C@@]5(C)[C@@H](NC(=O)c6ccccc6)C=C[C@@](O)(CC3=CC[C@]2(C)[C@H]1C(C)N(C)C)[C@@H]45
InChIInChI=1S/C35H48N2O5/c1-21(37(6)7)29-27(42-22(2)38)19-34(5)25-17-26-30-32(3,20-41-26)28(36-31(39)23-11-9-8-10-12-23)14-16-35(30,40)18-24(25)13-15-33(29,34)4/h8-14,16,21,25-30,40H,15,17-20H2,1-7H3,(H,36,39)/t21?,25?,26-,27-,28+,29+,30+,32+,33-,34+,35-/m1/s1
InChIKeyVCPJZJYGJJULKC-AIEWICKQSA-N
MW576.78 g/mol
LogP4.76
Rot. Bonds5

About [(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate

[(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate (PubChem CID 50908831) has the molecular formula C35H48N2O5 and a molecular weight of 576.78 g/mol. Its IUPAC name is [(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate
PubChem CID50908831
Molecular FormulaC35H48N2O5
Molecular Weight576.78 g/mol
Exact Mass576.36
IUPAC Name[(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)C3C[C@H]4OC[C@@]5(C)[C@@H](NC(=O)c6ccccc6)C=C[C@@](O)(CC3=CC[C@]2(C)[C@H]1C(C)N(C)C)[C@@H]45
InChIInChI=1S/C35H48N2O5/c1-21(37(6)7)29-27(42-22(2)38)19-34(5)25-17-26-30-32(3,20-41-26)28(36-31(39)23-11-9-8-10-12-23)14-16-35(30,40)18-24(25)13-15-33(29,34)4/h8-14,16,21,25-30,40H,15,17-20H2,1-7H3,(H,36,39)/t21?,25?,26-,27-,28+,29+,30+,32+,33-,34+,35-/m1/s1
InChIKeyVCPJZJYGJJULKC-AIEWICKQSA-N
XLogP4.76
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.78
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate with MolForge

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Related Compounds

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CID 101421923
[(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate
CID 162980789
[6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
CID 85261623
[(6S,7S,8R,11R,12S,14R,15S,16R)-6-benzamido-7-formyl-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
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[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate?
The IUPAC name of [(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate (CID 50908831) is [(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate.
What is the SMILES notation for [(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate?
The canonical SMILES for [(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)C3C[C@H]4OC[C@@]5(C)[C@@H](NC(=O)c6ccccc6)C=C[C@@](O)(CC3=CC[C@]2(C)[C@H]1C(C)N(C)C)[C@@H]45.
What is the InChIKey of [(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate?
The InChIKey is VCPJZJYGJJULKC-AIEWICKQSA-N. The full InChI is InChI=1S/C35H48N2O5/c1-21(37(6)7)29-27(42-22(2)38)19-34(5)25-17-26-30-32(3,20-41-26)28(36-31(39)23-11-9-8-10-12-23)14-16-35(30,40)18-24(25)13-15-33(29,34)4/h8-14,16,21,25-30,40H,15,17-20H2,1-7H3,(H,36,39)/t21?,25?,26-,27-,28+,29+,30+,32+,33-,34+,35-/m1/s1.
What are the key properties of [(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate?
[(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate has a molecular weight of 576.78 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate is sourced from PubChem (CID 50908831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).